5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide

C30H35N3O5 — CID 10006800

IUPAC5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1
InChIInChI=1S/C30H35N3O5/c1-19(32-17-29(36)22-7-9-28(35)24(15-22)18-34)12-21-6-8-26-23(13-21)16-27(33-26)30(37)31-11-10-20-4-3-5-25(14-20)38-2/h3-9,13-16,19,29,32-36H,10-12,17-18H2,1-2H3,(H,31,37)/t19-,29+/m1/s1
InChIKeyFDAKLYKEIOPOKK-XBBWARJSSA-N
MW517.63 g/mol
LogP3.60
Rot. Bonds12

About 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide

5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide (PubChem CID 10006800) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
PubChem CID10006800
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1
InChIInChI=1S/C30H35N3O5/c1-19(32-17-29(36)22-7-9-28(35)24(15-22)18-34)12-21-6-8-26-23(13-21)16-27(33-26)30(37)31-11-10-20-4-3-5-25(14-20)38-2/h3-9,13-16,19,29,32-36H,10-12,17-18H2,1-2H3,(H,31,37)/t19-,29+/m1/s1
InChIKeyFDAKLYKEIOPOKK-XBBWARJSSA-N
XLogP3.60
TPSA126.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide (CID 10006800) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide is COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is FDAKLYKEIOPOKK-XBBWARJSSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-19(32-17-29(36)22-7-9-28(35)24(15-22)18-34)12-21-6-8-26-23(13-21)16-27(33-26)30(37)31-11-10-20-4-3-5-25(14-20)38-2/h3-9,13-16,19,29,32-36H,10-12,17-18H2,1-2H3,(H,31,37)/t19-,29+/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide?
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.60, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10006800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).