2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate

C32H32N2O8S — CID 11467559

IUPAC2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
SMILESCOc1cc2cc(C(=O)Nc3cc(OCc4ccccc4)c4ccccc4c3CCOS(C)(=O)=O)[nH]c2c(OC)c1OC
InChIInChI=1S/C32H32N2O8S/c1-38-28-17-21-16-26(33-29(21)31(40-3)30(28)39-2)32(35)34-25-18-27(41-19-20-10-6-5-7-11-20)24-13-9-8-12-22(24)23(25)14-15-42-43(4,36)37/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35)
InChIKeyKILKDEYDEDPZQK-UHFFFAOYSA-N
MW604.68 g/mol
LogP5.70
Rot. Bonds12

About 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate

2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate (PubChem CID 11467559) has the molecular formula C32H32N2O8S and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
PubChem CID11467559
Molecular FormulaC32H32N2O8S
Molecular Weight604.68 g/mol
Exact Mass604.19
IUPAC Name2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
SMILESCOc1cc2cc(C(=O)Nc3cc(OCc4ccccc4)c4ccccc4c3CCOS(C)(=O)=O)[nH]c2c(OC)c1OC
InChIInChI=1S/C32H32N2O8S/c1-38-28-17-21-16-26(33-29(21)31(40-3)30(28)39-2)32(35)34-25-18-27(41-19-20-10-6-5-7-11-20)24-13-9-8-12-22(24)23(25)14-15-42-43(4,36)37/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35)
InChIKeyKILKDEYDEDPZQK-UHFFFAOYSA-N
XLogP5.70
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid
CID 91307115
N-[4-amino-1-(2-hydroxyethyl)naphthalen-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 11293471
N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 141049186
N-(4-tert-butylphenyl)-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 47027000
methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 176910540
5,6,7-trimethoxy-N-(1-naphthalen-1-ylethyl)-1H-indole-2-carboxamide
CID 77386847
2-[2-[(5-methoxy-1H-indole-2-carbonyl)amino]-4-(phenylmethoxycarbonylamino)naphthalen-1-yl]ethyl acetate
CID 18761419
5,6,7-trimethoxy-N-[1-(4-phenylphenyl)ethyl]-1H-indole-2-carboxamide
CID 43074909
7-methoxy-N-phenyl-1H-indole-2-carboxamide
CID 110856487
2-(2-amino-4-phenylmethoxynaphthalen-1-yl)ethyl acetate
CID 11232944
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035
3-chloro-4-methoxy-N-naphthalen-1-yl-5-phenylmethoxybenzamide
CID 4275970

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate (CID 11467559) is 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate is COc1cc2cc(C(=O)Nc3cc(OCc4ccccc4)c4ccccc4c3CCOS(C)(=O)=O)[nH]c2c(OC)c1OC.
What is the InChIKey of 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
The InChIKey is KILKDEYDEDPZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8S/c1-38-28-17-21-16-26(33-29(21)31(40-3)30(28)39-2)32(35)34-25-18-27(41-19-20-10-6-5-7-11-20)24-13-9-8-12-22(24)23(25)14-15-42-43(4,36)37/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate has a molecular weight of 604.68 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 11467559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).