2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane

C29H41N3O2 — CID 143966430

IUPAC2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane
SMILESCC.COCCCc1ccc(C)c(CN(C(=O)C(CN)Cc2cccc3[nH]ccc23)C2CC2)c1
InChIInChI=1S/C27H35N3O2.C2H6/c1-19-8-9-20(5-4-14-32-2)15-23(19)18-30(24-10-11-24)27(31)22(17-28)16-21-6-3-7-26-25(21)12-13-29-26;1-2/h3,6-9,12-13,15,22,24,29H,4-5,10-11,14,16-18,28H2,1-2H3;1-2H3
InChIKeyTWDWZUHTGKSDQY-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.39
Rot. Bonds11

About 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane

2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane (PubChem CID 143966430) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane.

Molecular Properties

Compound Name2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane
PubChem CID143966430
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane
SMILESCC.COCCCc1ccc(C)c(CN(C(=O)C(CN)Cc2cccc3[nH]ccc23)C2CC2)c1
InChIInChI=1S/C27H35N3O2.C2H6/c1-19-8-9-20(5-4-14-32-2)15-23(19)18-30(24-10-11-24)27(31)22(17-28)16-21-6-3-7-26-25(21)12-13-29-26;1-2/h3,6-9,12-13,15,22,24,29H,4-5,10-11,14,16-18,28H2,1-2H3;1-2H3
InChIKeyTWDWZUHTGKSDQY-UHFFFAOYSA-N
XLogP5.39
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide
CID 58409165
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979
(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
CID 24746473
(2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide
CID 24746628
N-cyclopropyl-N-(1H-indol-4-ylmethyl)-3-phenylpropanamide
CID 39341773
2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide
CID 172964009
N-cyclopropyl-N-(1H-indol-4-ylmethyl)thiophene-2-carboxamide
CID 39335113
N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-2-methyl-3-phenylpropanamide
CID 91382156
2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
CID 15980927
(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
CID 69079490
2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
CID 24745971
(2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide
CID 24745806

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane?
The IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane (CID 143966430) is 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane.
What is the SMILES notation for 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane?
The canonical SMILES for 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane is CC.COCCCc1ccc(C)c(CN(C(=O)C(CN)Cc2cccc3[nH]ccc23)C2CC2)c1.
What is the InChIKey of 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane?
The InChIKey is TWDWZUHTGKSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2.C2H6/c1-19-8-9-20(5-4-14-32-2)15-23(19)18-30(24-10-11-24)27(31)22(17-28)16-21-6-3-7-26-25(21)12-13-29-26;1-2/h3,6-9,12-13,15,22,24,29H,4-5,10-11,14,16-18,28H2,1-2H3;1-2H3.
What are the key properties of 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane?
2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane has a molecular weight of 463.67 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-cyclopropyl-3-(1H-indol-4-yl)-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]propanamide;ethane is sourced from PubChem (CID 143966430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).