(3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine

C31H37N3O3 — CID 23647862

IUPAC(3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C31H37N3O3/c1-35-31-6-3-2-5-26(31)22-36-17-4-18-37-27-10-8-24(9-11-27)28-14-15-32-21-30(28)34-20-23-7-12-29-25(19-23)13-16-33-29/h2-3,5-13,16,19,28,30,32-34H,4,14-15,17-18,20-22H2,1H3/t28-,30-/m1/s1
InChIKeyUHZVNQHANFABIP-PQHLKRTFSA-N
MW499.66 g/mol
LogP5.40
Rot. Bonds12

About (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine

(3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine (PubChem CID 23647862) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
PubChem CID23647862
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name(3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C31H37N3O3/c1-35-31-6-3-2-5-26(31)22-36-17-4-18-37-27-10-8-24(9-11-27)28-14-15-32-21-30(28)34-20-23-7-12-29-25(19-23)13-16-33-29/h2-3,5-13,16,19,28,30,32-34H,4,14-15,17-18,20-22H2,1H3/t28-,30-/m1/s1
InChIKeyUHZVNQHANFABIP-PQHLKRTFSA-N
XLogP5.40
TPSA67.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The IUPAC name of (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine (CID 23647862) is (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The canonical SMILES for (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The InChIKey is UHZVNQHANFABIP-PQHLKRTFSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-35-31-6-3-2-5-26(31)22-36-17-4-18-37-27-10-8-24(9-11-27)28-14-15-32-21-30(28)34-20-23-7-12-29-25(19-23)13-16-33-29/h2-3,5-13,16,19,28,30,32-34H,4,14-15,17-18,20-22H2,1H3/t28-,30-/m1/s1.
What are the key properties of (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
(3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine has a molecular weight of 499.66 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1H-indol-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine is sourced from PubChem (CID 23647862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).