3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

C39H46N4O2 — CID 161330921

IUPAC3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(C1CCCC1)cn2C.Cn1cc(C2CCCC2)c2cc(N)ccc21
InChIInChI=1S/C25H28N2O2.C14H18N2/c1-27-15-22(18-5-3-4-6-18)20-11-16(7-10-24(20)27)12-23-21(25(28)29-2)13-19(14-26-23)17-8-9-17;1-16-9-13(10-4-2-3-5-10)12-8-11(15)6-7-14(12)16/h7,10-11,13-15,17-18H,3-6,8-9,12H2,1-2H3;6-10H,2-5,15H2,1H3
InChIKeyVLKDJMFJYCDHKQ-UHFFFAOYSA-N
MW602.82 g/mol
LogP8.90
Rot. Bonds6

About 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 161330921) has the molecular formula C39H46N4O2 and a molecular weight of 602.82 g/mol. Its IUPAC name is 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Name3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID161330921
Molecular FormulaC39H46N4O2
Molecular Weight602.82 g/mol
Exact Mass602.36
IUPAC Name3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(C1CCCC1)cn2C.Cn1cc(C2CCCC2)c2cc(N)ccc21
InChIInChI=1S/C25H28N2O2.C14H18N2/c1-27-15-22(18-5-3-4-6-18)20-11-16(7-10-24(20)27)12-23-21(25(28)29-2)13-19(14-26-23)17-8-9-17;1-16-9-13(10-4-2-3-5-10)12-8-11(15)6-7-14(12)16/h7,10-11,13-15,17-18H,3-6,8-9,12H2,1-2H3;6-10H,2-5,15H2,1H3
InChIKeyVLKDJMFJYCDHKQ-UHFFFAOYSA-N
XLogP8.90
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
CID 157054014
methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158582016
methyl 5-cyclopropyl-2-[[1-(2-methylpropyl)indazol-5-yl]methyl]pyridine-3-carboxylate
CID 159559582
5-cyclopropyl-2-[[3-(2-methoxyphenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylic acid
CID 159437384
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 160659684
5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine
CID 162134508
2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
CID 160631724
5-cyclopropyl-2-[(1-propan-2-ylindol-5-yl)methyl]pyridine-3-carboxylic acid
CID 157373136
methyl 5-cyclopropyl-2-[(1-ethyl-2-phenylindol-5-yl)methyl]pyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(2-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 158383850
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (CID 161330921) is 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(C1CCCC1)cn2C.Cn1cc(C2CCCC2)c2cc(N)ccc21.
What is the InChIKey of 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is VLKDJMFJYCDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2.C14H18N2/c1-27-15-22(18-5-3-4-6-18)20-11-16(7-10-24(20)27)12-23-21(25(28)29-2)13-19(14-26-23)17-8-9-17;1-16-9-13(10-4-2-3-5-10)12-8-11(15)6-7-14(12)16/h7,10-11,13-15,17-18H,3-6,8-9,12H2,1-2H3;6-10H,2-5,15H2,1H3.
What are the key properties of 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 602.82 g/mol, XLogP of 8.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 161330921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).