1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea

C29H33N5O2 — CID 163924790

IUPAC1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea
SMILESCCN(CCc1cccc2[nH]c(C(=O)N3CCc4c3cc(NC(C)C)c3ccccc43)cc12)C(N)=O
InChIInChI=1S/C29H33N5O2/c1-4-33(29(30)36)14-12-19-8-7-11-24-23(19)16-26(32-24)28(35)34-15-13-22-20-9-5-6-10-21(20)25(17-27(22)34)31-18(2)3/h5-11,16-18,31-32H,4,12-15H2,1-3H3,(H2,30,36)
InChIKeyRDMYRIHXLYPGBF-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.29
Rot. Bonds7

About 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea

1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea (PubChem CID 163924790) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea
PubChem CID163924790
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea
SMILESCCN(CCc1cccc2[nH]c(C(=O)N3CCc4c3cc(NC(C)C)c3ccccc43)cc12)C(N)=O
InChIInChI=1S/C29H33N5O2/c1-4-33(29(30)36)14-12-19-8-7-11-24-23(19)16-26(32-24)28(35)34-15-13-22-20-9-5-6-10-21(20)25(17-27(22)34)31-18(2)3/h5-11,16-18,31-32H,4,12-15H2,1-3H3,(H2,30,36)
InChIKeyRDMYRIHXLYPGBF-UHFFFAOYSA-N
XLogP5.29
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane
CID 142095451
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-(5-methyl-1H-pyrrol-2-yl)methanone
CID 138457795
2-methyl-1-[6-(2-methylpropanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]propan-1-one
CID 20681379
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
(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
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
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
N,N-diethyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 69179589
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-(2-hydroxyethoxy)-6-methoxy-1H-indol-2-yl]methanone
CID 144807026
[[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
4-ethyl-N,N-dimethyl-1H-indole-2-carboxamide
CID 176933500

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea?
The IUPAC name of 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea (CID 163924790) is 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea.
What is the SMILES notation for 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea?
The canonical SMILES for 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea is CCN(CCc1cccc2[nH]c(C(=O)N3CCc4c3cc(NC(C)C)c3ccccc43)cc12)C(N)=O.
What is the InChIKey of 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea?
The InChIKey is RDMYRIHXLYPGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-4-33(29(30)36)14-12-19-8-7-11-24-23(19)16-26(32-24)28(35)34-15-13-22-20-9-5-6-10-21(20)25(17-27(22)34)31-18(2)3/h5-11,16-18,31-32H,4,12-15H2,1-3H3,(H2,30,36).
What are the key properties of 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea?
1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea has a molecular weight of 483.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[2-[2-[5-(propan-2-ylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-4-yl]ethyl]urea is sourced from PubChem (CID 163924790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).