1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea

C18H22N4O2 — CID 136585512

IUPAC1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea
SMILESCn1ccc2ccc(NC(=O)N[C@@]34CCCC[C@@H]3NC(=O)C4)cc21
InChIInChI=1S/C18H22N4O2/c1-22-9-7-12-5-6-13(10-14(12)22)19-17(24)21-18-8-3-2-4-15(18)20-16(23)11-18/h5-7,9-10,15H,2-4,8,11H2,1H3,(H,20,23)(H2,19,21,24)/t15-,18+/m0/s1
InChIKeyZWLQNICANYZNNN-MAUKXSAKSA-N
MW326.40 g/mol
LogP2.50
Rot. Bonds2

About 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea

1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea (PubChem CID 136585512) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea.

Molecular Properties

Compound Name1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea
PubChem CID136585512
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea
SMILESCn1ccc2ccc(NC(=O)N[C@@]34CCCC[C@@H]3NC(=O)C4)cc21
InChIInChI=1S/C18H22N4O2/c1-22-9-7-12-5-6-13(10-14(12)22)19-17(24)21-18-8-3-2-4-15(18)20-16(23)11-18/h5-7,9-10,15H,2-4,8,11H2,1H3,(H,20,23)(H2,19,21,24)/t15-,18+/m0/s1
InChIKeyZWLQNICANYZNNN-MAUKXSAKSA-N
XLogP2.50
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea?
The IUPAC name of 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea (CID 136585512) is 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea.
What is the SMILES notation for 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea?
The canonical SMILES for 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea is Cn1ccc2ccc(NC(=O)N[C@@]34CCCC[C@@H]3NC(=O)C4)cc21.
What is the InChIKey of 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea?
The InChIKey is ZWLQNICANYZNNN-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22-9-7-12-5-6-13(10-14(12)22)19-17(24)21-18-8-3-2-4-15(18)20-16(23)11-18/h5-7,9-10,15H,2-4,8,11H2,1H3,(H,20,23)(H2,19,21,24)/t15-,18+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea?
1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea has a molecular weight of 326.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-3-(1-methylindol-6-yl)urea is sourced from PubChem (CID 136585512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).