(1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole

C28H23N3 — CID 127039181

IUPAC(1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
SMILESc1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1
InChIInChI=1S/C28H23N3/c1-4-10-24-17(7-1)22(15-29-24)19-13-14-20(23-16-30-25-11-5-2-8-18(23)25)28-27(19)21-9-3-6-12-26(21)31-28/h1-12,15-16,19-20,29-31H,13-14H2/t19-,20-/m0/s1
InChIKeyUSQYRNLWYOFECX-PMACEKPBSA-N
MW401.51 g/mol
LogP7.19
Rot. Bonds2

About (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole

(1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 127039181) has the molecular formula C28H23N3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name(1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID127039181
Molecular FormulaC28H23N3
Molecular Weight401.51 g/mol
Exact Mass401.19
IUPAC Name(1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
SMILESc1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1
InChIInChI=1S/C28H23N3/c1-4-10-24-17(7-1)22(15-29-24)19-13-14-20(23-16-30-25-11-5-2-8-18(23)25)28-27(19)21-9-3-6-12-26(21)31-28/h1-12,15-16,19-20,29-31H,13-14H2/t19-,20-/m0/s1
InChIKeyUSQYRNLWYOFECX-PMACEKPBSA-N
XLogP7.19
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole (CID 127039181) is (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole is c1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1.
What is the InChIKey of (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is USQYRNLWYOFECX-PMACEKPBSA-N. The full InChI is InChI=1S/C28H23N3/c1-4-10-24-17(7-1)22(15-29-24)19-13-14-20(23-16-30-25-11-5-2-8-18(23)25)28-27(19)21-9-3-6-12-26(21)31-28/h1-12,15-16,19-20,29-31H,13-14H2/t19-,20-/m0/s1.
What are the key properties of (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
(1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 401.51 g/mol, XLogP of 7.19, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,4-bis(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 127039181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).