(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline

C22H18ClN3 — CID 129404357

IUPAC(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
SMILESClc1ccc2c(c1)[C@H](c1ccccc1)N[C@H](c1c[nH]c3ccccc13)N2
InChIInChI=1S/C22H18ClN3/c23-15-10-11-20-17(12-15)21(14-6-2-1-3-7-14)26-22(25-20)18-13-24-19-9-5-4-8-16(18)19/h1-13,21-22,24-26H/t21-,22+/m0/s1
InChIKeyLNANWHIJNSDADF-FCHUYYIVSA-N
MW359.86 g/mol
LogP5.62
Rot. Bonds2

About (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline

(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline (PubChem CID 129404357) has the molecular formula C22H18ClN3 and a molecular weight of 359.86 g/mol. Its IUPAC name is (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline.

Molecular Properties

Compound Name(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
PubChem CID129404357
Molecular FormulaC22H18ClN3
Molecular Weight359.86 g/mol
Exact Mass359.12
IUPAC Name(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
SMILESClc1ccc2c(c1)[C@H](c1ccccc1)N[C@H](c1c[nH]c3ccccc13)N2
InChIInChI=1S/C22H18ClN3/c23-15-10-11-20-17(12-15)21(14-6-2-1-3-7-14)26-22(25-20)18-13-24-19-9-5-4-8-16(18)19/h1-13,21-22,24-26H/t21-,22+/m0/s1
InChIKeyLNANWHIJNSDADF-FCHUYYIVSA-N
XLogP5.62
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline with MolForge

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Related Compounds

7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 15614761
(4S)-6-chloro-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 40649208
7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
CID 154101048
9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131443
2,2-dibenzyl-6-chloro-4-phenyl-3,4-dihydro-1H-quinazoline
CID 15566238
methane;3-[1-[(4-phenylpiperidin-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 160789149
(6R,9S)-6-(1H-indol-3-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40513190
methane;3-piperidin-4-yl-1H-indole
CID 70444570
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
2-(1H-indol-3-yl)-6-methyl-2,3-dihydro-1H-phenanthro[9,10-d]imidazole
CID 143655533
3-(5-chloro-1H-indol-3-yl)-2,3-dihydro-1H-inden-1-ol
CID 68911432
3-(4-tert-butylcyclohexyl)-5-chloro-1H-indole
CID 106985287

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
The IUPAC name of (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline (CID 129404357) is (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline.
What is the SMILES notation for (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
The canonical SMILES for (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline is Clc1ccc2c(c1)[C@H](c1ccccc1)N[C@H](c1c[nH]c3ccccc13)N2.
What is the InChIKey of (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
The InChIKey is LNANWHIJNSDADF-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H18ClN3/c23-15-10-11-20-17(12-15)21(14-6-2-1-3-7-14)26-22(25-20)18-13-24-19-9-5-4-8-16(18)19/h1-13,21-22,24-26H/t21-,22+/m0/s1.
What are the key properties of (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline has a molecular weight of 359.86 g/mol, XLogP of 5.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline is sourced from PubChem (CID 129404357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).