N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline

C21H19N3 — CID 1403996

IUPACN-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1ccccc1)c1ccncc1
InChIInChI=1S/C21H19N3/c1-15-20(18-9-5-6-10-19(18)23-15)21(16-11-13-22-14-12-16)24-17-7-3-2-4-8-17/h2-14,21,23-24H,1H3/t21-/m0/s1
InChIKeyDUCXXVOOYNZBDL-NRFANRHFSA-N
MW313.40 g/mol
LogP5.07
Rot. Bonds4

About N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline

N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline (PubChem CID 1403996) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline.

Molecular Properties

Compound NameN-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
PubChem CID1403996
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC NameN-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1ccccc1)c1ccncc1
InChIInChI=1S/C21H19N3/c1-15-20(18-9-5-6-10-19(18)23-15)21(16-11-13-22-14-12-16)24-17-7-3-2-4-8-17/h2-14,21,23-24H,1H3/t21-/m0/s1
InChIKeyDUCXXVOOYNZBDL-NRFANRHFSA-N
XLogP5.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 4125263
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822
4-methyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]aniline
CID 4124907
N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
CID 71282982
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1189558
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
4-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]aniline
CID 762865
2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7024265

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The IUPAC name of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline (CID 1403996) is N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline.
What is the SMILES notation for N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The canonical SMILES for N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline is Cc1[nH]c2ccccc2c1[C@@H](Nc1ccccc1)c1ccncc1.
What is the InChIKey of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The InChIKey is DUCXXVOOYNZBDL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3/c1-15-20(18-9-5-6-10-19(18)23-15)21(16-11-13-22-14-12-16)24-17-7-3-2-4-8-17/h2-14,21,23-24H,1H3/t21-/m0/s1.
What are the key properties of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline has a molecular weight of 313.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline is sourced from PubChem (CID 1403996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).