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

C32H29N3O6 — CID 91113054

IUPACethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate
SMILESCCOC(=O)Cc1c(NC(=O)c2cc3cc(OC)ccc3[nH]2)cc(NC(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C32H29N3O6/c1-3-40-30(36)17-25-23-11-7-8-12-24(23)27(35-32(38)41-19-20-9-5-4-6-10-20)18-28(25)34-31(37)29-16-21-15-22(39-2)13-14-26(21)33-29/h4-16,18,33H,3,17,19H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyUGCKQKFAEMEZLY-UHFFFAOYSA-N
MW551.60 g/mol
LogP6.44
Rot. Bonds9

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

ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate (PubChem CID 91113054) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate
PubChem CID91113054
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Nameethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate
SMILESCCOC(=O)Cc1c(NC(=O)c2cc3cc(OC)ccc3[nH]2)cc(NC(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C32H29N3O6/c1-3-40-30(36)17-25-23-11-7-8-12-24(23)27(35-32(38)41-19-20-9-5-4-6-10-20)18-28(25)34-31(37)29-16-21-15-22(39-2)13-14-26(21)33-29/h4-16,18,33H,3,17,19H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyUGCKQKFAEMEZLY-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 ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate (CID 91113054) is ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate is CCOC(=O)Cc1c(NC(=O)c2cc3cc(OC)ccc3[nH]2)cc(NC(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate?
The InChIKey is UGCKQKFAEMEZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-3-40-30(36)17-25-23-11-7-8-12-24(23)27(35-32(38)41-19-20-9-5-4-6-10-20)18-28(25)34-31(37)29-16-21-15-22(39-2)13-14-26(21)33-29/h4-16,18,33H,3,17,19H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate?
ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]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 ethyl 2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]acetate is sourced from PubChem (CID 91113054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).