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1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone

C34H29N3O3 — CID 127038395

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2CC[C@@H](c3cn(C(C)=O)c4ccccc34)c3c2c2ccccc2n3C(C)=O)c2ccccc21
InChIInChI=1S/C34H29N3O3/c1-20(38)35-18-28(23-10-4-7-13-30(23)35)25-16-17-26(29-19-36(21(2)39)31-14-8-5-11-24(29)31)34-33(25)27-12-6-9-15-32(27)37(34)22(3)40/h4-15,18-19,25-26H,16-17H2,1-3H3/t25-,26+/m1/s1
InChIKeyMQLLMOHGZIBOOB-FTJBHMTQSA-N
MW527.62 g/mol
LogP7.59
Rot. Bonds2

About 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone

1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone (PubChem CID 127038395) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone
PubChem CID127038395
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Name1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2CC[C@@H](c3cn(C(C)=O)c4ccccc34)c3c2c2ccccc2n3C(C)=O)c2ccccc21
InChIInChI=1S/C34H29N3O3/c1-20(38)35-18-28(23-10-4-7-13-30(23)35)25-16-17-26(29-19-36(21(2)39)31-14-8-5-11-24(29)31)34-33(25)27-12-6-9-15-32(27)37(34)22(3)40/h4-15,18-19,25-26H,16-17H2,1-3H3/t25-,26+/m1/s1
InChIKeyMQLLMOHGZIBOOB-FTJBHMTQSA-N
XLogP7.59
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone (CID 127038395) is 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone is CC(=O)n1cc([C@H]2CC[C@@H](c3cn(C(C)=O)c4ccccc34)c3c2c2ccccc2n3C(C)=O)c2ccccc21.
What is the InChIKey of 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone?
The InChIKey is MQLLMOHGZIBOOB-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H29N3O3/c1-20(38)35-18-28(23-10-4-7-13-30(23)35)25-16-17-26(29-19-36(21(2)39)31-14-8-5-11-24(29)31)34-33(25)27-12-6-9-15-32(27)37(34)22(3)40/h4-15,18-19,25-26H,16-17H2,1-3H3/t25-,26+/m1/s1.
What are the key properties of 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone?
1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone has a molecular weight of 527.62 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone is sourced from PubChem (CID 127038395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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