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

C27H28N2O — CID 11625402

IUPAC(3S,6S)-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-/m0/s1
InChIKeyUJBRKEMHKNOCKI-AHWVRZQESA-N
MW396.53 g/mol
LogP5.64
Rot. Bonds6

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

(3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine (PubChem CID 11625402) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine.

Molecular Properties

Compound Name(3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine
PubChem CID11625402
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(3S,6S)-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-/m0/s1
InChIKeyUJBRKEMHKNOCKI-AHWVRZQESA-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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
The IUPAC name of (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine (CID 11625402) is (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine.
What is the SMILES notation for (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
The canonical SMILES for (3S,6S)-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 (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
The InChIKey is UJBRKEMHKNOCKI-AHWVRZQESA-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-/m0/s1.
What are the key properties of (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine?
(3S,6S)-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 (3S,6S)-6-benzhydryl-N-(1H-indol-5-ylmethyl)oxan-3-amine is sourced from PubChem (CID 11625402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).