N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide

C33H39N5O2 — CID 58723961

IUPACN-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)C1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C33H39N5O2/c1-23(29-21-34-30-15-8-7-14-28(29)30)31(33(40)35-26-11-9-10-24(20-26)22-37(2)3)36-32(39)25-16-18-38(19-17-25)27-12-5-4-6-13-27/h4-15,20-21,23,25,31,34H,16-19,22H2,1-3H3,(H,35,40)(H,36,39)/t23-,31+/m0/s1
InChIKeyVNENLOIXVVWJCJ-GTYOFVGBSA-N
MW537.71 g/mol
LogP5.37
Rot. Bonds9

About N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide

N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide (PubChem CID 58723961) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide
PubChem CID58723961
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC NameN-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)C1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C33H39N5O2/c1-23(29-21-34-30-15-8-7-14-28(29)30)31(33(40)35-26-11-9-10-24(20-26)22-37(2)3)36-32(39)25-16-18-38(19-17-25)27-12-5-4-6-13-27/h4-15,20-21,23,25,31,34H,16-19,22H2,1-3H3,(H,35,40)(H,36,39)/t23-,31+/m0/s1
InChIKeyVNENLOIXVVWJCJ-GTYOFVGBSA-N
XLogP5.37
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide (CID 58723961) is N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)C1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(CN(C)C)c1.
What is the InChIKey of N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide?
The InChIKey is VNENLOIXVVWJCJ-GTYOFVGBSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-23(29-21-34-30-15-8-7-14-28(29)30)31(33(40)35-26-11-9-10-24(20-26)22-37(2)3)36-32(39)25-16-18-38(19-17-25)27-12-5-4-6-13-27/h4-15,20-21,23,25,31,34H,16-19,22H2,1-3H3,(H,35,40)(H,36,39)/t23-,31+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide?
N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 58723961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).