N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide

C37H39N3O5 — CID 122437426

IUPACN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C37H39N3O5/c1-43-32-20-25(21-33(44-2)36(32)45-3)35(37(42)39-27-14-5-4-6-15-27)40(31-19-11-13-24-12-7-8-17-29(24)31)34(41)22-26-23-38-30-18-10-9-16-28(26)30/h7-13,16-21,23,27,35,38H,4-6,14-15,22H2,1-3H3,(H,39,42)
InChIKeyVFCRVAITWAGHKR-UHFFFAOYSA-N
MW605.74 g/mol
LogP7.11
Rot. Bonds10

About N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide

N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 122437426) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID122437426
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC NameN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C37H39N3O5/c1-43-32-20-25(21-33(44-2)36(32)45-3)35(37(42)39-27-14-5-4-6-15-27)40(31-19-11-13-24-12-7-8-17-29(24)31)34(41)22-26-23-38-30-18-10-9-16-28(26)30/h7-13,16-21,23,27,35,38H,4-6,14-15,22H2,1-3H3,(H,39,42)
InChIKeyVFCRVAITWAGHKR-UHFFFAOYSA-N
XLogP7.11
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 122437426) is N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is VFCRVAITWAGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-43-32-20-25(21-33(44-2)36(32)45-3)35(37(42)39-27-14-5-4-6-15-27)40(31-19-11-13-24-12-7-8-17-29(24)31)34(41)22-26-23-38-30-18-10-9-16-28(26)30/h7-13,16-21,23,27,35,38H,4-6,14-15,22H2,1-3H3,(H,39,42).
What are the key properties of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 605.74 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-naphthalen-1-ylamino]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 122437426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).