(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol

C29H25ClN4O — CID 67541726

IUPAC(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol
SMILESOC[C@@H](Cc1c[nH]c2ccccc12)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C29H25ClN4O/c30-21-11-9-18(10-12-21)26-14-20-16-32-29(34-28(20)25-7-2-1-6-24(25)26)33-22(17-35)13-19-15-31-27-8-4-3-5-23(19)27/h1-12,15-16,22,26,31,35H,13-14,17H2,(H,32,33,34)/t22-,26?/m1/s1
InChIKeyMBFYTMPQMMWYGS-FPSALIRRSA-N
MW481.00 g/mol
LogP5.98
Rot. Bonds6

About (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol

(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 67541726) has the molecular formula C29H25ClN4O and a molecular weight of 481.00 g/mol. Its IUPAC name is (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol
PubChem CID67541726
Molecular FormulaC29H25ClN4O
Molecular Weight481.00 g/mol
Exact Mass480.17
IUPAC Name(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol
SMILESOC[C@@H](Cc1c[nH]c2ccccc12)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C29H25ClN4O/c30-21-11-9-18(10-12-21)26-14-20-16-32-29(34-28(20)25-7-2-1-6-24(25)26)33-22(17-35)13-19-15-31-27-8-4-3-5-23(19)27/h1-12,15-16,22,26,31,35H,13-14,17H2,(H,32,33,34)/t22-,26?/m1/s1
InChIKeyMBFYTMPQMMWYGS-FPSALIRRSA-N
XLogP5.98
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 59489858
2-[(7-chloroquinolin-4-yl)amino]-3-(1H-indol-3-yl)propan-1-ol
CID 146126635
CID 145463648
CID 145463648
2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol
CID 59490179
6-(2-chlorophenyl)-N-cyclohexyl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490227
9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
3-(1H-indol-3-yl)-2-[(6-pyrazol-1-ylpyrazin-2-yl)amino]propan-1-ol
CID 84584832
6-(3,4-dichlorophenyl)-2-methyl-5,6-dihydrobenzo[h]quinazoline
CID 3344455
(8S)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 124625161
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 159313957
5-fluoro-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pyridine-3-sulfonamide
CID 97325949

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol (CID 67541726) is (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol is OC[C@@H](Cc1c[nH]c2ccccc12)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)cc1)C2.
What is the InChIKey of (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is MBFYTMPQMMWYGS-FPSALIRRSA-N. The full InChI is InChI=1S/C29H25ClN4O/c30-21-11-9-18(10-12-21)26-14-20-16-32-29(34-28(20)25-7-2-1-6-24(25)26)33-22(17-35)13-19-15-31-27-8-4-3-5-23(19)27/h1-12,15-16,22,26,31,35H,13-14,17H2,(H,32,33,34)/t22-,26?/m1/s1.
What are the key properties of (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol?
(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 481.00 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 67541726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).