methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate

C26H27N3O2 — CID 144618962

IUPACmethyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)C(C)CN2Cc1ccccc1
InChIInChI=1S/C26H27N3O2/c1-17-15-29(16-18-6-4-3-5-7-18)24-11-10-21(13-22(17)24)28-25-23(26(30)31-2)12-20(14-27-25)19-8-9-19/h3-7,10-14,17,19H,8-9,15-16H2,1-2H3,(H,27,28)
InChIKeyHPWAYLUDPBMRJC-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.61
Rot. Bonds6

About methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 144618962) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
PubChem CID144618962
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Namemethyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)C(C)CN2Cc1ccccc1
InChIInChI=1S/C26H27N3O2/c1-17-15-29(16-18-6-4-3-5-7-18)24-11-10-21(13-22(17)24)28-25-23(26(30)31-2)12-20(14-27-25)19-8-9-19/h3-7,10-14,17,19H,8-9,15-16H2,1-2H3,(H,27,28)
InChIKeyHPWAYLUDPBMRJC-UHFFFAOYSA-N
XLogP5.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 138501224
methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)amino]pyridine-3-carboxylate
CID 90152741
methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate
CID 142726477
(3R)-1-benzyl-3-methyl-5-phenylmethoxy-2,3-dihydroindole
CID 15437709
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
5-cyclopropyl-2-[[1-(pyridin-4-ylmethyl)indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152618
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048
5-cyclopropyl-2-[(1-ethyl-3-phenylindol-5-yl)amino]pyridine-3-carboxylic acid
CID 90152926
methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
CID 158130333
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
5-cyclopropyl-2-[(9-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl)amino]pyridine-3-carboxylic acid
CID 90152924
butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate
CID 90153053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate (CID 144618962) is methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)C(C)CN2Cc1ccccc1.
What is the InChIKey of methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is HPWAYLUDPBMRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-17-15-29(16-18-6-4-3-5-7-18)24-11-10-21(13-22(17)24)28-25-23(26(30)31-2)12-20(14-27-25)19-8-9-19/h3-7,10-14,17,19H,8-9,15-16H2,1-2H3,(H,27,28).
What are the key properties of methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 144618962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).