N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

C48H51N9O3 — CID 145169160

IUPACN-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
SMILESCCCCCN(CCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C)CC5)CC4)CC3)c1ccc(N)cc1
InChIInChI=1S/C48H51N9O3/c1-3-4-5-21-55(30-9-7-29(49)8-10-30)22-6-20-50-46(58)40-26-34-32-18-24-56(44(32)15-12-37(34)51-40)48(60)42-28-36-33-19-25-57(45(33)16-13-39(36)53-42)47(59)41-27-35-31-17-23-54(2)43(31)14-11-38(35)52-41/h7-16,26-28,51-53H,3-6,17-25,49H2,1-2H3,(H,50,58)
InChIKeyOTDBOAKXZFNIFF-UHFFFAOYSA-N
MW802.00 g/mol
LogP7.93
Rot. Bonds12

About N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide (PubChem CID 145169160) has the molecular formula C48H51N9O3 and a molecular weight of 802.00 g/mol. Its IUPAC name is N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
PubChem CID145169160
Molecular FormulaC48H51N9O3
Molecular Weight802.00 g/mol
Exact Mass801.41
IUPAC NameN-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
SMILESCCCCCN(CCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C)CC5)CC4)CC3)c1ccc(N)cc1
InChIInChI=1S/C48H51N9O3/c1-3-4-5-21-55(30-9-7-29(49)8-10-30)22-6-20-50-46(58)40-26-34-32-18-24-56(44(32)15-12-37(34)51-40)48(60)42-28-36-33-19-25-57(45(33)16-13-39(36)53-42)47(59)41-27-35-31-17-23-54(2)43(31)14-11-38(35)52-41/h7-16,26-28,51-53H,3-6,17-25,49H2,1-2H3,(H,50,58)
InChIKeyOTDBOAKXZFNIFF-UHFFFAOYSA-N
XLogP7.93
TPSA149.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.00
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide with MolForge

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Related Compounds

[[6-[6-[6-(2-aminoacetyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]methoxy-methylphosphinic acid
CID 58922260
2-formyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide;1-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]propan-1-one
CID 145169161
N-butyl-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485487
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane
CID 54415851
N-(5-hydroxypentyl)-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485516
1-acetyl-N-hexyl-2,3-dihydroindole-5-carboxamide
CID 46538156
methyl 6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10483430
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
(2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480265
ethane;(2-fluorodiphosphanyl) 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 91204302
2-[2-(2-acetyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide;[bis[bis(phosphanyl)phosphanyl]-deuteriomethyl]-bis[bis(phosphanyl)phosphanyl]phosphane
CID 90829844

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The IUPAC name of N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide (CID 145169160) is N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide.
What is the SMILES notation for N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The canonical SMILES for N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide is CCCCCN(CCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C)CC5)CC4)CC3)c1ccc(N)cc1.
What is the InChIKey of N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The InChIKey is OTDBOAKXZFNIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N9O3/c1-3-4-5-21-55(30-9-7-29(49)8-10-30)22-6-20-50-46(58)40-26-34-32-18-24-56(44(32)15-12-37(34)51-40)48(60)42-28-36-33-19-25-57(45(33)16-13-39(36)53-42)47(59)41-27-35-31-17-23-54(2)43(31)14-11-38(35)52-41/h7-16,26-28,51-53H,3-6,17-25,49H2,1-2H3,(H,50,58).
What are the key properties of N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide has a molecular weight of 802.00 g/mol, XLogP of 7.93, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-N-pentylanilino)propyl]-6-[6-(6-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide is sourced from PubChem (CID 145169160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).