N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline

C36H43N3 — CID 159040776

IUPACN-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1ccccc1[C@H](Nc1c(C(C)C)cccc1C(C)C)c1cccc(-c2cccc3c2N[C@H](C)C3)n1
InChIInChI=1S/C36H43N3/c1-22(2)27-14-8-9-15-30(27)36(39-35-28(23(3)4)16-11-17-29(35)24(5)6)33-20-12-19-32(38-33)31-18-10-13-26-21-25(7)37-34(26)31/h8-20,22-25,36-37,39H,21H2,1-7H3/t25-,36+/m1/s1
InChIKeyYWINICDGJJPULX-MUVVOIGYSA-N
MW517.76 g/mol
LogP9.68
Rot. Bonds8

About N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline

N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 159040776) has the molecular formula C36H43N3 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
PubChem CID159040776
Molecular FormulaC36H43N3
Molecular Weight517.76 g/mol
Exact Mass517.35
IUPAC NameN-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1ccccc1[C@H](Nc1c(C(C)C)cccc1C(C)C)c1cccc(-c2cccc3c2N[C@H](C)C3)n1
InChIInChI=1S/C36H43N3/c1-22(2)27-14-8-9-15-30(27)36(39-35-28(23(3)4)16-11-17-29(35)24(5)6)33-20-12-19-32(38-33)31-18-10-13-26-21-25(7)37-34(26)31/h8-20,22-25,36-37,39H,21H2,1-7H3/t25-,36+/m1/s1
InChIKeyYWINICDGJJPULX-MUVVOIGYSA-N
XLogP9.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline (CID 159040776) is N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline is CC(C)c1ccccc1[C@H](Nc1c(C(C)C)cccc1C(C)C)c1cccc(-c2cccc3c2N[C@H](C)C3)n1.
What is the InChIKey of N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is YWINICDGJJPULX-MUVVOIGYSA-N. The full InChI is InChI=1S/C36H43N3/c1-22(2)27-14-8-9-15-30(27)36(39-35-28(23(3)4)16-11-17-29(35)24(5)6)33-20-12-19-32(38-33)31-18-10-13-26-21-25(7)37-34(26)31/h8-20,22-25,36-37,39H,21H2,1-7H3/t25-,36+/m1/s1.
What are the key properties of N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline?
N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 517.76 g/mol, XLogP of 9.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 159040776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).