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

C22H21N3O — CID 1404002

IUPAC4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
SMILESCOc1ccc(N[C@@H](c2ccncc2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N3O/c1-15-21(19-5-3-4-6-20(19)24-15)22(16-11-13-23-14-12-16)25-17-7-9-18(26-2)10-8-17/h3-14,22,24-25H,1-2H3/t22-/m0/s1
InChIKeyRXCOPTVGNPFBDI-QFIPXVFZSA-N
MW343.43 g/mol
LogP5.08
Rot. Bonds5

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

4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline (PubChem CID 1404002) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
PubChem CID1404002
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
SMILESCOc1ccc(N[C@@H](c2ccncc2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N3O/c1-15-21(19-5-3-4-6-20(19)24-15)22(16-11-13-23-14-12-16)25-17-7-9-18(26-2)10-8-17/h3-14,22,24-25H,1-2H3/t22-/m0/s1
InChIKeyRXCOPTVGNPFBDI-QFIPXVFZSA-N
XLogP5.08
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 4125263
4-methoxy-N-[phenyl(pyridin-4-yl)methyl]aniline;dihydrochloride
CID 44657868
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
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
4-methyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]aniline
CID 4124907
ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 3429869
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6972947

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The IUPAC name of 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline (CID 1404002) is 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The canonical SMILES for 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline is COc1ccc(N[C@@H](c2ccncc2)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The InChIKey is RXCOPTVGNPFBDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-21(19-5-3-4-6-20(19)24-15)22(16-11-13-23-14-12-16)25-17-7-9-18(26-2)10-8-17/h3-14,22,24-25H,1-2H3/t22-/m0/s1.
What are the key properties of 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline has a molecular weight of 343.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline is sourced from PubChem (CID 1404002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).