4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C63H86N8O17 — CID 146225814

IUPAC4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4ccc(Oc5ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])cc5)cc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C63H86N8O17/c1-46-3-11-54-57(39-46)66-45-63(54)15-20-68(43-47(63)2)44-60(72)48-13-18-69(19-14-48)62(74)58-40-50-6-10-53(42-56(50)67-58)88-52-8-4-49(5-9-52)61(73)65-17-22-80-24-26-82-28-30-84-32-34-86-36-38-87-37-35-85-33-31-83-29-27-81-25-23-79-21-16-64-55-12-7-51(70(75)76)41-59(55)71(77)78/h3-12,39-42,47-48,60,64,66-67,72H,13-38,43-45H2,1-2H3,(H,65,73)/t47-,60-,63+/m1/s1
InChIKeyOXGOVXMKWDOYQX-NDUBQDCJSA-N
MW1227.42 g/mol
LogP6.99
Rot. Bonds40

About 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 146225814) has the molecular formula C63H86N8O17 and a molecular weight of 1227.42 g/mol. Its IUPAC name is 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID146225814
Molecular FormulaC63H86N8O17
Molecular Weight1227.42 g/mol
Exact Mass1226.61
IUPAC Name4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4ccc(Oc5ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])cc5)cc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C63H86N8O17/c1-46-3-11-54-57(39-46)66-45-63(54)15-20-68(43-47(63)2)44-60(72)48-13-18-69(19-14-48)62(74)58-40-50-6-10-53(42-56(50)67-58)88-52-8-4-49(5-9-52)61(73)65-17-22-80-24-26-82-28-30-84-32-34-86-36-38-87-37-35-85-33-31-83-29-27-81-25-23-79-21-16-64-55-12-7-51(70(75)76)41-59(55)71(77)78/h3-12,39-42,47-48,60,64,66-67,72H,13-38,43-45H2,1-2H3,(H,65,73)/t47-,60-,63+/m1/s1
InChIKeyOXGOVXMKWDOYQX-NDUBQDCJSA-N
XLogP6.99
TPSA291.31 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.42
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide with MolForge

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Related Compounds

7-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]-4-oxoheptanamide
CID 160680012
N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 146225799
[4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 91256512
carbon dioxide;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(1H-indol-5-yloxy)benzamide
CID 159633844
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
(2S)-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methylbutyl)propanamide
CID 92503706
4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
CID 142403287
(2R)-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-N-propylpropanamide
CID 92503700
(2S)-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92503758
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 146225814) is 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4ccc(Oc5ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])cc5)cc4[nH]3)CC2)C[C@H]1C.
What is the InChIKey of 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is OXGOVXMKWDOYQX-NDUBQDCJSA-N. The full InChI is InChI=1S/C63H86N8O17/c1-46-3-11-54-57(39-46)66-45-63(54)15-20-68(43-47(63)2)44-60(72)48-13-18-69(19-14-48)62(74)58-40-50-6-10-53(42-56(50)67-58)88-52-8-4-49(5-9-52)61(73)65-17-22-80-24-26-82-28-30-84-32-34-86-36-38-87-37-35-85-33-31-83-29-27-81-25-23-79-21-16-64-55-12-7-51(70(75)76)41-59(55)71(77)78/h3-12,39-42,47-48,60,64,66-67,72H,13-38,43-45H2,1-2H3,(H,65,73)/t47-,60-,63+/m1/s1.
What are the key properties of 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 1227.42 g/mol, XLogP of 6.99, 40 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 146225814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).