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

C21H18N4O2 — CID 7106162

IUPACN-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIInChI=1S/C21H18N4O2/c1-14-20(17-6-2-3-7-18(17)23-14)21(19-8-4-5-13-22-19)24-15-9-11-16(12-10-15)25(26)27/h2-13,21,23-24H,1H3/t21-/m1/s1
InChIKeyCUWCPGCUDWGNDY-OAQYLSRUSA-N
MW358.40 g/mol
LogP4.98
Rot. Bonds5

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

N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline (PubChem CID 7106162) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline
PubChem CID7106162
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIInChI=1S/C21H18N4O2/c1-14-20(17-6-2-3-7-18(17)23-14)21(19-8-4-5-13-22-19)24-15-9-11-16(12-10-15)25(26)27/h2-13,21,23-24H,1H3/t21-/m1/s1
InChIKeyCUWCPGCUDWGNDY-OAQYLSRUSA-N
XLogP4.98
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethanol
CID 696635
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol
CID 169494220
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822
2-[(R)-(2-methyl-1H-indol-3-yl)-(pyridin-2-ylamino)methyl]phenol
CID 705312
3-[imidazol-1-yl(pyridin-2-yl)methyl]-2-methyl-1H-indole
CID 110453783
N-[2-methyl-3-[[(6-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide
CID 50750861
N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
CID 133448302
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline?
The IUPAC name of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline (CID 7106162) is N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline.
What is the SMILES notation for N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline?
The canonical SMILES for N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline is Cc1[nH]c2ccccc2c1[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccn1.
What is the InChIKey of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline?
The InChIKey is CUWCPGCUDWGNDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-20(17-6-2-3-7-18(17)23-14)21(19-8-4-5-13-22-19)24-15-9-11-16(12-10-15)25(26)27/h2-13,21,23-24H,1H3/t21-/m1/s1.
What are the key properties of N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline?
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline has a molecular weight of 358.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline is sourced from PubChem (CID 7106162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).