(3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine

C27H28N2O — CID 11406821

IUPAC(3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine
SMILESc1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIInChI=1S/C27H28N2O/c1-3-7-21(8-4-1)27(22-9-5-2-6-10-22)26-14-12-24(19-30-26)29-18-20-11-13-25-23(17-20)15-16-28-25/h1-11,13,15-17,24,26-29H,12,14,18-19H2/t24-,26-/m1/s1
InChIKeyUJBRKEMHKNOCKI-AOYPEHQESA-N
MW396.53 g/mol
LogP5.64
Rot. Bonds6

About (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine

(3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine (PubChem CID 11406821) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine.

Molecular Properties

Compound Name(3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine
PubChem CID11406821
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine
SMILESc1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIInChI=1S/C27H28N2O/c1-3-7-21(8-4-1)27(22-9-5-2-6-10-22)26-14-12-24(19-30-26)29-18-20-11-13-25-23(17-20)15-16-28-25/h1-11,13,15-17,24,26-29H,12,14,18-19H2/t24-,26-/m1/s1
InChIKeyUJBRKEMHKNOCKI-AOYPEHQESA-N
XLogP5.64
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine with MolForge

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Related Compounds

3-(Morpholinomethyl)indole
CID 21477
Indole, 14
CID 44473055
(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
CID 51346823
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,5,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53322300
(3R,4S)-7-fluoro-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53323657
US9682968, Example-4b (+)
CID 90468037
rac-5,7-difluoro-3-hydroxy-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-2,3-dihydroquinolin-4(1H)-one O-ethyl oxime
CID 136000568
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
(3R,4S)-6-(1H-indol-7-yl)-5-[(E)-methoxyiminomethyl]-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53326228
(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53326229
5-Cyclohexyl-1H-indole-3-ethanamine
CID 4202024
3-(3-morpholinocyclopentyl)-1H-indole-5-carbonitrile
CID 10379775

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
The IUPAC name of (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine (CID 11406821) is (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine.
What is the SMILES notation for (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
The canonical SMILES for (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine is c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1.
What is the InChIKey of (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
The InChIKey is UJBRKEMHKNOCKI-AOYPEHQESA-N. The full InChI is InChI=1S/C27H28N2O/c1-3-7-21(8-4-1)27(22-9-5-2-6-10-22)26-14-12-24(19-30-26)29-18-20-11-13-25-23(17-20)15-16-28-25/h1-11,13,15-17,24,26-29H,12,14,18-19H2/t24-,26-/m1/s1.
What are the key properties of (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
(3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine has a molecular weight of 396.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine is sourced from PubChem (CID 11406821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).