(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole

C28H20Cl3N3 — CID 127039183

IUPAC(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
SMILESClc1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5cc(Cl)ccc45)c4c3[nH]c3cc(Cl)ccc43)c[nH]c2c1
InChIInChI=1S/C28H20Cl3N3/c29-14-1-4-17-22(12-32-24(17)9-14)19-7-8-20(23-13-33-25-10-15(30)2-5-18(23)25)28-27(19)21-6-3-16(31)11-26(21)34-28/h1-6,9-13,19-20,32-34H,7-8H2/t19-,20-/m0/s1
InChIKeyBOJCOSNUVGDYNB-PMACEKPBSA-N
MW504.85 g/mol
LogP9.15
Rot. Bonds2

About (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole

(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 127039183) has the molecular formula C28H20Cl3N3 and a molecular weight of 504.85 g/mol. Its IUPAC name is (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID127039183
Molecular FormulaC28H20Cl3N3
Molecular Weight504.85 g/mol
Exact Mass503.07
IUPAC Name(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
SMILESClc1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5cc(Cl)ccc45)c4c3[nH]c3cc(Cl)ccc43)c[nH]c2c1
InChIInChI=1S/C28H20Cl3N3/c29-14-1-4-17-22(12-32-24(17)9-14)19-7-8-20(23-13-33-25-10-15(30)2-5-18(23)25)28-27(19)21-6-3-16(31)11-26(21)34-28/h1-6,9-13,19-20,32-34H,7-8H2/t19-,20-/m0/s1
InChIKeyBOJCOSNUVGDYNB-PMACEKPBSA-N
XLogP9.15
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole (CID 127039183) is (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole is Clc1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5cc(Cl)ccc45)c4c3[nH]c3cc(Cl)ccc43)c[nH]c2c1.
What is the InChIKey of (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is BOJCOSNUVGDYNB-PMACEKPBSA-N. The full InChI is InChI=1S/C28H20Cl3N3/c29-14-1-4-17-22(12-32-24(17)9-14)19-7-8-20(23-13-33-25-10-15(30)2-5-18(23)25)28-27(19)21-6-3-16(31)11-26(21)34-28/h1-6,9-13,19-20,32-34H,7-8H2/t19-,20-/m0/s1.
What are the key properties of (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole?
(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 504.85 g/mol, XLogP of 9.15, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 127039183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).