tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C42H55N5O8 — CID 91410351

IUPACtert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(CO)N2C(=O)OC(C)(C)C
InChIInChI=1S/C42H55N5O8/c1-28-14-16-35(37(23-28)54-22-9-7-8-13-38(49)46-20-18-45(5)19-21-46)44-39(50)29-15-17-34(30(24-29)27-53-6)43-40(51)32-11-10-12-36-33(32)25-31(26-48)47(36)41(52)55-42(2,3)4/h10-12,14-17,23-24,31,48H,7-9,13,18-22,25-27H2,1-6H3,(H,43,51)(H,44,50)
InChIKeyIWCGPGZQUCTQNL-UHFFFAOYSA-N
MW757.93 g/mol
LogP6.02
Rot. Bonds14

About tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 91410351) has the molecular formula C42H55N5O8 and a molecular weight of 757.93 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID91410351
Molecular FormulaC42H55N5O8
Molecular Weight757.93 g/mol
Exact Mass757.41
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(CO)N2C(=O)OC(C)(C)C
InChIInChI=1S/C42H55N5O8/c1-28-14-16-35(37(23-28)54-22-9-7-8-13-38(49)46-20-18-45(5)19-21-46)44-39(50)29-15-17-34(30(24-29)27-53-6)43-40(51)32-11-10-12-36-33(32)25-31(26-48)47(36)41(52)55-42(2,3)4/h10-12,14-17,23-24,31,48H,7-9,13,18-22,25-27H2,1-6H3,(H,43,51)(H,44,50)
InChIKeyIWCGPGZQUCTQNL-UHFFFAOYSA-N
XLogP6.02
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 10792898
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9872440
N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 10792897
US10709712, Example 827
CID 155883526
2-(4-tert-butylphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 9960311
6-Amino-3-hydroxy-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10527868
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 10578990
2-ethyl-4-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide
CID 22356995
2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid
CID 66781782
2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid
CID 66782514
(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67547296
[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
CID 87541689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 91410351) is tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(CO)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is IWCGPGZQUCTQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O8/c1-28-14-16-35(37(23-28)54-22-9-7-8-13-38(49)46-20-18-45(5)19-21-46)44-39(50)29-15-17-34(30(24-29)27-53-6)43-40(51)32-11-10-12-36-33(32)25-31(26-48)47(36)41(52)55-42(2,3)4/h10-12,14-17,23-24,31,48H,7-9,13,18-22,25-27H2,1-6H3,(H,43,51)(H,44,50).
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 757.93 g/mol, XLogP of 6.02, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-[[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 91410351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).