(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole

C29H28N2O2S — CID 10344574

IUPAC(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole
SMILESCC(C)(C)[C@H]1Cc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O2S/c1-29(2,3)24-17-22-21-14-8-10-16-26(21)31(34(32,33)19-11-5-4-6-12-19)28(22)27(24)23-18-30-25-15-9-7-13-20(23)25/h4-16,18,24,27,30H,17H2,1-3H3/t24-,27+/m0/s1
InChIKeyNTXQEFFOLZZDJY-RPLLCQBOSA-N
MW468.62 g/mol
LogP6.71
Rot. Bonds3

About (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole

(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole (PubChem CID 10344574) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole
PubChem CID10344574
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole
SMILESCC(C)(C)[C@H]1Cc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O2S/c1-29(2,3)24-17-22-21-14-8-10-16-26(21)31(34(32,33)19-11-5-4-6-12-19)28(22)27(24)23-18-30-25-15-9-7-13-20(23)25/h4-16,18,24,27,30H,17H2,1-3H3/t24-,27+/m0/s1
InChIKeyNTXQEFFOLZZDJY-RPLLCQBOSA-N
XLogP6.71
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole?
The IUPAC name of (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole (CID 10344574) is (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole.
What is the SMILES notation for (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole?
The canonical SMILES for (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole is CC(C)(C)[C@H]1Cc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole?
The InChIKey is NTXQEFFOLZZDJY-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-29(2,3)24-17-22-21-14-8-10-16-26(21)31(34(32,33)19-11-5-4-6-12-19)28(22)27(24)23-18-30-25-15-9-7-13-20(23)25/h4-16,18,24,27,30H,17H2,1-3H3/t24-,27+/m0/s1.
What are the key properties of (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole?
(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole has a molecular weight of 468.62 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 10344574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).