(3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol

C22H26N2O — CID 53318317

IUPAC(3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C22H26N2O/c1-12-13(2)19-18(14(3)21(25)22(4,5)24-19)11-17(12)16-8-6-7-15-9-10-23-20(15)16/h6-11,14,21,23-25H,1-5H3/t14-,21+/m0/s1
InChIKeyKXNPOCDDDALEBH-LHSJRXKWSA-N
MW334.46 g/mol
LogP5.12
Rot. Bonds1

About (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol

(3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53318317) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53318317
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C22H26N2O/c1-12-13(2)19-18(14(3)21(25)22(4,5)24-19)11-17(12)16-8-6-7-15-9-10-23-20(15)16/h6-11,14,21,23-25H,1-5H3/t14-,21+/m0/s1
InChIKeyKXNPOCDDDALEBH-LHSJRXKWSA-N
XLogP5.12
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol (CID 53318317) is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol is Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C.
What is the InChIKey of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is KXNPOCDDDALEBH-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H26N2O/c1-12-13(2)19-18(14(3)21(25)22(4,5)24-19)11-17(12)16-8-6-7-15-9-10-23-20(15)16/h6-11,14,21,23-25H,1-5H3/t14-,21+/m0/s1.
What are the key properties of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 334.46 g/mol, XLogP of 5.12, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,7,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53318317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).