1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea

C24H30N4O5 — CID 91096851

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccccc4[N+](=O)[O-])C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C24H30N4O5/c1-27-13-12-24(16-8-9-20(32-2)21(14-16)33-3)11-10-17(15-22(24)27)25-23(29)26-18-6-4-5-7-19(18)28(30)31/h4-9,14,17,22H,10-13,15H2,1-3H3,(H2,25,26,29)/t17-,22+,24-/m0/s1
InChIKeyZZRLGCOEHUVFRT-YJGRUCBDSA-N
MW454.53 g/mol
LogP3.93
Rot. Bonds6

About 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea (PubChem CID 91096851) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea
PubChem CID91096851
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccccc4[N+](=O)[O-])C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C24H30N4O5/c1-27-13-12-24(16-8-9-20(32-2)21(14-16)33-3)11-10-17(15-22(24)27)25-23(29)26-18-6-4-5-7-19(18)28(30)31/h4-9,14,17,22H,10-13,15H2,1-3H3,(H2,25,26,29)/t17-,22+,24-/m0/s1
InChIKeyZZRLGCOEHUVFRT-YJGRUCBDSA-N
XLogP3.93
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea (CID 91096851) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccccc4[N+](=O)[O-])C[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea?
The InChIKey is ZZRLGCOEHUVFRT-YJGRUCBDSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-27-13-12-24(16-8-9-20(32-2)21(14-16)33-3)11-10-17(15-22(24)27)25-23(29)26-18-6-4-5-7-19(18)28(30)31/h4-9,14,17,22H,10-13,15H2,1-3H3,(H2,25,26,29)/t17-,22+,24-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea has a molecular weight of 454.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 91096851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).