methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate

C30H38ClN3O6 — CID 163743601

IUPACmethyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2c(OC)ccc(Cl)c2[nH]1
InChIInChI=1S/C30H38ClN3O6/c1-39-25-11-10-20(31)26-19(25)15-21(32-26)28(37)34-17-30(12-6-3-7-13-30)16-23(34)27(36)33-22(29(38)40-2)14-18-8-4-5-9-24(18)35/h10-11,15,18,22-23,32H,3-9,12-14,16-17H2,1-2H3,(H,33,36)/t18-,22-,23?/m0/s1
InChIKeyOIADLPWMYRXTRI-OFSKKJKASA-N
MW572.10 g/mol
LogP4.80
Rot. Bonds7

About methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate

methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate (PubChem CID 163743601) has the molecular formula C30H38ClN3O6 and a molecular weight of 572.10 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
PubChem CID163743601
Molecular FormulaC30H38ClN3O6
Molecular Weight572.10 g/mol
Exact Mass571.24
IUPAC Namemethyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2c(OC)ccc(Cl)c2[nH]1
InChIInChI=1S/C30H38ClN3O6/c1-39-25-11-10-20(31)26-19(25)15-21(32-26)28(37)34-17-30(12-6-3-7-13-30)16-23(34)27(36)33-22(29(38)40-2)14-18-8-4-5-9-24(18)35/h10-11,15,18,22-23,32H,3-9,12-14,16-17H2,1-2H3,(H,33,36)/t18-,22-,23?/m0/s1
InChIKeyOIADLPWMYRXTRI-OFSKKJKASA-N
XLogP4.80
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.10
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate (CID 163743601) is methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate is COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2c(OC)ccc(Cl)c2[nH]1.
What is the InChIKey of methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate?
The InChIKey is OIADLPWMYRXTRI-OFSKKJKASA-N. The full InChI is InChI=1S/C30H38ClN3O6/c1-39-25-11-10-20(31)26-19(25)15-21(32-26)28(37)34-17-30(12-6-3-7-13-30)16-23(34)27(36)33-22(29(38)40-2)14-18-8-4-5-9-24(18)35/h10-11,15,18,22-23,32H,3-9,12-14,16-17H2,1-2H3,(H,33,36)/t18-,22-,23?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate?
methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate has a molecular weight of 572.10 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 163743601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).