7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

C30H31ClN2O5 — CID 121473716

IUPAC7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
SMILESCC(C)(O)[C@H](O)CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21
InChIInChI=1S/C30H31ClN2O5/c1-30(2,37)28(35)9-10-33-15-24(22-8-6-18(13-25(22)33)17-3-4-17)26(34)16-38-27-14-19-5-7-21(31)11-20(19)12-23(27)29(32)36/h5-8,11-15,17,28,35,37H,3-4,9-10,16H2,1-2H3,(H2,32,36)/t28-/m1/s1
InChIKeyVPHXWYMCQHEFQE-MUUNZHRXSA-N
MW535.04 g/mol
LogP5.21
Rot. Bonds10

About 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 121473716) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
PubChem CID121473716
Molecular FormulaC30H31ClN2O5
Molecular Weight535.04 g/mol
Exact Mass534.19
IUPAC Name7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
SMILESCC(C)(O)[C@H](O)CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21
InChIInChI=1S/C30H31ClN2O5/c1-30(2,37)28(35)9-10-33-15-24(22-8-6-18(13-25(22)33)17-3-4-17)26(34)16-38-27-14-19-5-7-21(31)11-20(19)12-23(27)29(32)36/h5-8,11-15,17,28,35,37H,3-4,9-10,16H2,1-2H3,(H2,32,36)/t28-/m1/s1
InChIKeyVPHXWYMCQHEFQE-MUUNZHRXSA-N
XLogP5.21
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
The IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 121473716) is 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.
What is the SMILES notation for 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
The canonical SMILES for 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is CC(C)(O)[C@H](O)CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21.
What is the InChIKey of 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
The InChIKey is VPHXWYMCQHEFQE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-30(2,37)28(35)9-10-33-15-24(22-8-6-18(13-25(22)33)17-3-4-17)26(34)16-38-27-14-19-5-7-21(31)11-20(19)12-23(27)29(32)36/h5-8,11-15,17,28,35,37H,3-4,9-10,16H2,1-2H3,(H2,32,36)/t28-/m1/s1.
What are the key properties of 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 121473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).