N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide

C28H37N3O3 — CID 24823112

IUPACN-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1
InChIInChI=1S/C28H37N3O3/c1-18(2)26(30-27(33)25-13-20-9-10-23(34-5)15-24(20)29-25)17-31-12-11-28(4,19(3)16-31)21-7-6-8-22(32)14-21/h6-10,13-15,18-19,26,29,32H,11-12,16-17H2,1-5H3,(H,30,33)/t19-,26+,28+/m0/s1
InChIKeyPAGRLELOHWXHCM-RPFZEFQRSA-N
MW463.62 g/mol
LogP4.94
Rot. Bonds7

About N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 24823112) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID24823112
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1
InChIInChI=1S/C28H37N3O3/c1-18(2)26(30-27(33)25-13-20-9-10-23(34-5)15-24(20)29-25)17-31-12-11-28(4,19(3)16-31)21-7-6-8-22(32)14-21/h6-10,13-15,18-19,26,29,32H,11-12,16-17H2,1-5H3,(H,30,33)/t19-,26+,28+/m0/s1
InChIKeyPAGRLELOHWXHCM-RPFZEFQRSA-N
XLogP4.94
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide (CID 24823112) is N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1.
What is the InChIKey of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is PAGRLELOHWXHCM-RPFZEFQRSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18(2)26(30-27(33)25-13-20-9-10-23(34-5)15-24(20)29-25)17-31-12-11-28(4,19(3)16-31)21-7-6-8-22(32)14-21/h6-10,13-15,18-19,26,29,32H,11-12,16-17H2,1-5H3,(H,30,33)/t19-,26+,28+/m0/s1.
What are the key properties of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 24823112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).