3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C24H35ClN4O2 — CID 67788360

IUPAC3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cc(C(C)O)cc4[nH]c(Cl)c(c34)C[C@H]21
InChIInChI=1S/C24H35ClN4O2/c1-5-8-29-13-16(26-24(31)28(6-2)7-3)11-17-18-9-15(14(4)30)10-20-22(18)19(12-21(17)29)23(25)27-20/h9-10,14,16-17,21,27,30H,5-8,11-13H2,1-4H3,(H,26,31)/t14?,16-,17?,21+/m0/s1
InChIKeyWKKJVZYMKJYLSK-SQVIXKHGSA-N
MW447.02 g/mol
LogP4.42
Rot. Bonds6

About 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 67788360) has the molecular formula C24H35ClN4O2 and a molecular weight of 447.02 g/mol. Its IUPAC name is 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID67788360
Molecular FormulaC24H35ClN4O2
Molecular Weight447.02 g/mol
Exact Mass446.24
IUPAC Name3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cc(C(C)O)cc4[nH]c(Cl)c(c34)C[C@H]21
InChIInChI=1S/C24H35ClN4O2/c1-5-8-29-13-16(26-24(31)28(6-2)7-3)11-17-18-9-15(14(4)30)10-20-22(18)19(12-21(17)29)23(25)27-20/h9-10,14,16-17,21,27,30H,5-8,11-13H2,1-4H3,(H,26,31)/t14?,16-,17?,21+/m0/s1
InChIKeyWKKJVZYMKJYLSK-SQVIXKHGSA-N
XLogP4.42
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.02
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6aR,9S,10aR)-2-acetyl-5-bromo-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67788597
3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70049808
3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723166
3-[(9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 59144707
3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67938203
3-[(6aR,9S,10aR)-3-acetyl-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 86748587
N-[(6aR,9R,10aR)-2-bromo-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096711
3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67788699
3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 129157321
3-[(6aR,9S)-7-methyl-5-propanoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70395041
3-[(6aR,9S,10aR)-7-(cyclopropylmethyl)-5-ethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723142
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 67788360) is 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cc(C(C)O)cc4[nH]c(Cl)c(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is WKKJVZYMKJYLSK-SQVIXKHGSA-N. The full InChI is InChI=1S/C24H35ClN4O2/c1-5-8-29-13-16(26-24(31)28(6-2)7-3)11-17-18-9-15(14(4)30)10-20-22(18)19(12-21(17)29)23(25)27-20/h9-10,14,16-17,21,27,30H,5-8,11-13H2,1-4H3,(H,26,31)/t14?,16-,17?,21+/m0/s1.
What are the key properties of 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 447.02 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 67788360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).