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

C21H18IN3 — CID 1184822

IUPAC4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1ccc(I)cc1)c1cccnc1
InChIInChI=1S/C21H18IN3/c1-14-20(18-6-2-3-7-19(18)24-14)21(15-5-4-12-23-13-15)25-17-10-8-16(22)9-11-17/h2-13,21,24-25H,1H3/t21-/m0/s1
InChIKeyBRVOVXOSVNOFFU-NRFANRHFSA-N
MW439.30 g/mol
LogP5.68
Rot. Bonds4

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

4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline (PubChem CID 1184822) has the molecular formula C21H18IN3 and a molecular weight of 439.30 g/mol. Its IUPAC name is 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
PubChem CID1184822
Molecular FormulaC21H18IN3
Molecular Weight439.30 g/mol
Exact Mass439.05
IUPAC Name4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1ccc(I)cc1)c1cccnc1
InChIInChI=1S/C21H18IN3/c1-14-20(18-6-2-3-7-19(18)24-14)21(15-5-4-12-23-13-15)25-17-10-8-16(22)9-11-17/h2-13,21,24-25H,1H3/t21-/m0/s1
InChIKeyBRVOVXOSVNOFFU-NRFANRHFSA-N
XLogP5.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
The IUPAC name of 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline (CID 1184822) is 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline.
What is the SMILES notation for 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
The canonical SMILES for 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline is Cc1[nH]c2ccccc2c1[C@@H](Nc1ccc(I)cc1)c1cccnc1.
What is the InChIKey of 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
The InChIKey is BRVOVXOSVNOFFU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18IN3/c1-14-20(18-6-2-3-7-19(18)24-14)21(15-5-4-12-23-13-15)25-17-10-8-16(22)9-11-17/h2-13,21,24-25H,1H3/t21-/m0/s1.
What are the key properties of 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline has a molecular weight of 439.30 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline is sourced from PubChem (CID 1184822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).