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

C29H29ClN2O5 — CID 121475070

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

7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 121475070) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• PubChem CID: 121475070
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
• SMILES: C[C@@](O)(CO)CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21
• InChI: InChI=1S/C29H29ClN2O5/c1-29(36,16-33)8-9-32-14-24(22-7-5-18(12-25(22)32)17-2-3-17)26(34)15-37-27-13-19-4-6-21(30)10-20(19)11-23(27)28(31)35/h4-7,10-14,17,33,36H,2-3,8-9,15-16H2,1H3,(H2,31,35)/t29-/m0/s1
• InChIKey: ANSFKKHSNBWBHU-LJAQVGFWSA-N
• XLogP: 4.82
• TPSA: 114.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The IUPAC name of 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 121475070) is 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The canonical SMILES for 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is C[C@@](O)(CO)CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21.

What is the InChIKey of 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

The InChIKey is ANSFKKHSNBWBHU-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-29(36,16-33)8-9-32-14-24(22-7-5-18(12-25(22)32)17-2-3-17)26(34)15-37-27-13-19-4-6-21(30)10-20(19)11-23(27)28(31)35/h4-7,10-14,17,33,36H,2-3,8-9,15-16H2,1H3,(H2,31,35)/t29-/m0/s1.

What are the key properties of 7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?

7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 521.01 g/mol, XLogP of 4.82, 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-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 121475070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).