1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone

C31H27N3O — CID 127038396

IUPAC1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2CCC[C@@H](c3c[nH]c4ccccc34)c3[nH]c4ccccc4c32)c2ccccc21
InChIInChI=1S/C31H27N3O/c1-19(35)34-18-26(21-10-4-7-16-29(21)34)22-12-8-13-23(25-17-32-27-14-5-2-9-20(25)27)31-30(22)24-11-3-6-15-28(24)33-31/h2-7,9-11,14-18,22-23,32-33H,8,12-13H2,1H3/t22-,23+/m1/s1
InChIKeyRRUTUQGGIJKSQK-PKTZIBPZSA-N
MW457.58 g/mol
LogP7.71
Rot. Bonds2

About 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone

1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone (PubChem CID 127038396) has the molecular formula C31H27N3O and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone
PubChem CID127038396
Molecular FormulaC31H27N3O
Molecular Weight457.58 g/mol
Exact Mass457.22
IUPAC Name1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2CCC[C@@H](c3c[nH]c4ccccc34)c3[nH]c4ccccc4c32)c2ccccc21
InChIInChI=1S/C31H27N3O/c1-19(35)34-18-26(21-10-4-7-16-29(21)34)22-12-8-13-23(25-17-32-27-14-5-2-9-20(25)27)31-30(22)24-11-3-6-15-28(24)33-31/h2-7,9-11,14-18,22-23,32-33H,8,12-13H2,1H3/t22-,23+/m1/s1
InChIKeyRRUTUQGGIJKSQK-PKTZIBPZSA-N
XLogP7.71
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone (CID 127038396) is 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone is CC(=O)n1cc([C@H]2CCC[C@@H](c3c[nH]c4ccccc34)c3[nH]c4ccccc4c32)c2ccccc21.
What is the InChIKey of 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone?
The InChIKey is RRUTUQGGIJKSQK-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H27N3O/c1-19(35)34-18-26(21-10-4-7-16-29(21)34)22-12-8-13-23(25-17-32-27-14-5-2-9-20(25)27)31-30(22)24-11-3-6-15-28(24)33-31/h2-7,9-11,14-18,22-23,32-33H,8,12-13H2,1H3/t22-,23+/m1/s1.
What are the key properties of 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone?
1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 7.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6S,10R)-6-(1H-indol-3-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl]indol-1-yl]ethanone is sourced from PubChem (CID 127038396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).