2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate

C32H29N3O6 — CID 18761419

IUPAC2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate
SMILESCOc1ccc2[nH]c(C(=O)Nc3cc(NC(=O)OCc4ccccc4)c4ccccc4c3CCOC(C)=O)cc2c1
InChIInChI=1S/C32H29N3O6/c1-20(36)40-15-14-26-24-10-6-7-11-25(24)29(35-32(38)41-19-21-8-4-3-5-9-21)18-28(26)34-31(37)30-17-22-16-23(39-2)12-13-27(22)33-30/h3-13,16-18,33H,14-15,19H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyPZNRGVHGYMAPSV-UHFFFAOYSA-N
MW551.60 g/mol
LogP6.44
Rot. Bonds9

About 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate

2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate (PubChem CID 18761419) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate
PubChem CID18761419
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Name2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate
SMILESCOc1ccc2[nH]c(C(=O)Nc3cc(NC(=O)OCc4ccccc4)c4ccccc4c3CCOC(C)=O)cc2c1
InChIInChI=1S/C32H29N3O6/c1-20(36)40-15-14-26-24-10-6-7-11-25(24)29(35-32(38)41-19-21-8-4-3-5-9-21)18-28(26)34-31(37)30-17-22-16-23(39-2)12-13-27(22)33-30/h3-13,16-18,33H,14-15,19H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyPZNRGVHGYMAPSV-UHFFFAOYSA-N
XLogP6.44
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate (CID 18761419) is 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate is COc1ccc2[nH]c(C(=O)Nc3cc(NC(=O)OCc4ccccc4)c4ccccc4c3CCOC(C)=O)cc2c1.
What is the InChIKey of 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate?
The InChIKey is PZNRGVHGYMAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-20(36)40-15-14-26-24-10-6-7-11-25(24)29(35-32(38)41-19-21-8-4-3-5-9-21)18-28(26)34-31(37)30-17-22-16-23(39-2)12-13-27(22)33-30/h3-13,16-18,33H,14-15,19H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate?
2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate has a molecular weight of 551.60 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 18761419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).